(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione

C27H27FN2O3 — CID 30884834

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H27FN2O3/c1-19-7-12-24(31)30(18-19)25(26(32)22-8-10-23(28)11-9-22)27(33)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-12,18,21,25H,13-17H2,1H3/t25-/m1/s1
InChIKeyJRHIJZHJVYIVLP-RUZDIDTESA-N
MW446.52 g/mol
LogP4.20
Rot. Bonds6

About (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione

(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (PubChem CID 30884834) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
PubChem CID30884834
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H27FN2O3/c1-19-7-12-24(31)30(18-19)25(26(32)22-8-10-23(28)11-9-22)27(33)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-12,18,21,25H,13-17H2,1H3/t25-/m1/s1
InChIKeyJRHIJZHJVYIVLP-RUZDIDTESA-N
XLogP4.20
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 4272991
1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 5044347
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
CID 3906182
1-[3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3979678
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (CID 30884834) is (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is Cc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The InChIKey is JRHIJZHJVYIVLP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-19-7-12-24(31)30(18-19)25(26(32)22-8-10-23(28)11-9-22)27(33)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-12,18,21,25H,13-17H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione has a molecular weight of 446.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 30884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).